Family of tunable spherically symmetric potentials that span the range from hard spheres to waterlike behavior

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Zhenyu Yan,¹ Sergey V. Buldyrev,^2,1 Nicolas Giovambattista,³ Pablo G. Debenedetti,³ and H. Eugene Stanley¹
¹Center for Polymer Studies and Department of Physics, Boston University, Boston, Massachusetts 02215, USA
²Department of Physics, Yeshiva University, 500 West 185th Street, New York, New York 10033, USA
³Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA

Received 24 January 2006; published 17 May 2006

Weinvestigate the equation of state, diffusion coefficient, and structural orderof a family of spherically symmetric potentials consisting of ahard core and a linear repulsive ramp. This generic potentialhas two characteristic length scales: the hard and soft corediameters. The family of potentials is generated by varying theirratio, lambda . We find negative thermal expansion (thermodynamic anomaly) andan increase of the diffusion coefficient upon isothermal compression (dynamicanomaly) for 0 lambda <6/7. As in water, the regions where theseanomalies occur are nested domes in the (T, rho ) or (T,P)planes, with the thermodynamic anomaly dome contained entirely within thedynamic anomaly dome. We calculate translational and orientational order parameters(t and Q₆), and project equilibrium state points onto the(t,Q₆) plane, or order map. The order map evolves fromwaterlike behavior to hard-sphere-like behavior upon varying lambda between 4/7and 6/7. Thus, we traverse the range of liquid behaviorencompassed by hard spheres ( lambda =1) and waterlike ( lambda ~4/7) with afamily of tunable spherically symmetric potentials by simply varying theratio of hard to soft-core diameters. Although dynamic and thermodynamicanomalies occur almost across the entire range 0 lambda 1, waterlike structuralanomalies (i.e., decrease in both t and Q₆ upon compressionand strictly correlated t and Q₆ in the anomalous region)occur only around lambda =4/7. Waterlike anomalies in structure, dynamics andthermodynamics arise solely due to the existence of two lengthscales, with their ratio lambda being the single control parameter,orientation-dependent interactions being absent by design.

URL:	http://link.aps.org/doi/10.1103/PhysRevE.73.051204
DOI:	10.1103/PhysRevE.73.051204
PACS:	61.20.-p; 05.20.Jj 61.20.-p Structure of liquids 05.20.Jj Statistical mechanics of classical fluids YEAR: 2006
KEYWORDS:	liquid theory, statistical mechanics, liquid structure, equations of state, diffusion, thermal expansion

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